Monte Carlo simulation of n-alkane adsorption isotherms in carbon slit pores

Severson, Benjamin L.; Snurr, Randall Q.
April 2007
Journal of Chemical Physics;4/7/2007, Vol. 126 Issue 13, p134708
Academic Journal
The single component adsorption of alkanes in carbon slit pores was studied using configurational-biased grand canonical Monte Carlo simulations. Wide ranges of temperature, pressure, alkane chain length, and slit height were studied to evaluate their effects on adsorption. Adsorption isotherms and density and orientation profiles were calculated. The behavior of long alkanes at high temperatures was found to be similar to short alkanes at lower temperatures. This suggests that the isotherms may be related through the Polanyi potential theory.


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